Conformational fluctuations and electronic properties in Myoglobin

被引：35

作者：

Aschi, M ^{[1
]}

Zazza, C

Spezia, R

Bossa, C

Di Nola, A

Paci, M

Amadei, A

机构：

[1] Univ Vetoio, Dipartimento Chim Ingn Chim & Mat, I-67010 Coppito, Italy

[2] CASPUR, Supercomp Ctr Univ & Res, I-00185 Rome, Italy

[3] Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy

[4] Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, I-00133 Rome, Italy

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2004年 / 25卷 / 07期

关键词：

conformational fluctuations; electronic properties; Myoglobin; perturbed matrix method;

D O I：

10.1002/jcc.20029

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this article we use the recently developed perturbed matrix method (PMM) to investigate the effect of conformational fluctuations on the electronic properties of heme in Myoglobin. This widely studied biomolecule has been chosen as a benchmark for evaluating the accuracy of PMM in a large and complex system. Using a long, 80-ns, molecular dynamics simulation and unperturbed Configuration Interaction (CISD) calculations in PMM, we reproduced the main spectroscopic features of deoxy-Myoglobin. Moreover, in line with our previous results on a photosensitive protein, this study reveals a clear dynamical coupling between electronic properties and conformational fluctuations, suggesting that this correlation could be a general feature of proteins. (C) 2004 Wiley Periodicals, Inc.

引用

页码：974 / 984

页数：11

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